Zinc in PDB 5c5q: Crystal Structure of Human Tankyrase-2 in Complex with A Pyranopyridone Inhibitor

All present enzymatic activity of Crystal Structure of Human Tankyrase-2 in Complex with A Pyranopyridone Inhibitor:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase-2 in Complex with A Pyranopyridone Inhibitor, PDB code: 5c5q was solved by C.M.Lukacs, C.A.Janson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.71 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	90.599, 99.177, 117.965, 90.00, 90.00, 90.00
R / Rfree (%)	22.6 / 24.9

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase-2 in Complex with A Pyranopyridone Inhibitor (pdb code 5c5q). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Human Tankyrase-2 in Complex with A Pyranopyridone Inhibitor, PDB code: 5c5q:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Human Tankyrase-2 in Complex with A Pyranopyridone Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Human Tankyrase-2 in Complex with A Pyranopyridone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1201 b:31.6 occ:1.00 ND1 A:HIS1084 2.3 32.3 1.0 SG A:CYS1089 2.3 31.5 1.0 SG A:CYS1081 2.4 31.6 1.0 SG A:CYS1092 2.4 30.0 1.0 CG A:HIS1084 3.2 33.4 1.0 CE1 A:HIS1084 3.2 34.1 1.0 CB A:CYS1081 3.2 30.0 1.0 CB A:CYS1092 3.3 26.8 1.0 CB A:CYS1089 3.3 28.1 1.0 CB A:HIS1084 3.5 31.8 1.0 N A:HIS1084 3.9 33.1 1.0 N A:CYS1092 4.0 23.8 1.0 O A:HOH1411 4.1 30.6 1.0 O A:HOH1392 4.2 55.0 1.0 CA A:CYS1092 4.3 26.5 1.0 NE2 A:HIS1084 4.3 34.3 1.0 CD2 A:HIS1084 4.3 34.2 1.0 CA A:HIS1084 4.3 32.7 1.0 CB A:VAL1083 4.3 35.4 1.0 CA A:CYS1081 4.6 30.4 1.0 C A:VAL1083 4.7 33.9 1.0 CA A:CYS1089 4.7 28.3 1.0 CB A:ILE1091 4.8 30.0 1.0 N A:VAL1083 4.8 34.4 1.0 CA A:VAL1083 4.9 34.7 1.0 CG1 A:VAL1083 4.9 34.8 1.0 O A:HOH1339 4.9 28.9 1.0 C A:CYS1081 5.0 32.0 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase-2 in Complex with A Pyranopyridone Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Human Tankyrase-2 in Complex with A Pyranopyridone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1201 b:33.7 occ:1.00 ND1 B:HIS1084 2.2 36.7 1.0 SG B:CYS1081 2.4 29.1 1.0 SG B:CYS1089 2.4 26.5 1.0 SG B:CYS1092 2.5 38.7 1.0 CG B:HIS1084 3.1 34.5 1.0 CB B:CYS1081 3.2 28.9 1.0 CE1 B:HIS1084 3.3 36.3 1.0 CB B:CYS1089 3.3 25.5 1.0 CB B:HIS1084 3.3 33.4 1.0 CB B:CYS1092 3.3 33.1 1.0 N B:HIS1084 3.8 33.7 1.0 N B:CYS1092 4.1 28.4 1.0 O B:HOH1444 4.2 40.8 1.0 CA B:HIS1084 4.2 33.3 1.0 CD2 B:HIS1084 4.3 35.7 1.0 CA B:CYS1092 4.3 31.1 1.0 CB B:VAL1083 4.3 34.3 1.0 NE2 B:HIS1084 4.4 35.6 1.0 CA B:CYS1081 4.7 32.1 1.0 CA B:CYS1089 4.7 27.3 1.0 C B:VAL1083 4.7 35.1 1.0 CG1 B:VAL1083 4.8 34.4 1.0 CA B:VAL1083 4.9 34.5 1.0 N B:VAL1083 4.9 34.9 1.0 CB B:ILE1091 5.0 32.2 1.0

J.De Vicente, P.Tivitmahaisoon, P.Berry, D.R.Bolin, D.Carvajal, W.He, K.S.Huang, C.Janson, L.Liang, C.Lukacs, A.Petersen, H.Qian, L.Yi, Y.Zhuang, J.C.Hermann. Fragment-Based Drug Design of Novel Pyranopyridones As Cell Active and Orally Bioavailable Tankyrase Inhibitors. Acs Med.Chem.Lett. V. 6 1019 2015.
ISSN: ISSN 1948-5875
PubMed: 26396691
DOI: 10.1021/ACSMEDCHEMLETT.5B00251